fluopimomide_CONF1_water

Title:	fluopimomide_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396816
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF1_water
Cl	3.849678	3.028353	0.175618
F	-2.598876	0.473399	-2.318665
F	-2.561565	1.005939	2.333810
F	-4.758932	-0.514687	2.523337
F	-4.724204	-1.079137	-2.166678
F	4.881188	-3.063881	-0.750576
F	6.338500	-1.493532	-0.942768
F	5.832562	-2.261029	1.000220
O	-5.910666	-1.584552	0.436898
O	-1.410720	2.784604	-0.615866
N	-0.201981	1.146827	0.384875
N	1.936776	-0.416684	0.219039
C	1.059657	1.836677	0.408858
C	2.203466	0.878681	0.238635
C	-2.516123	0.776637	0.000799
C	-1.320223	1.675417	-0.110732
C	3.514685	1.338038	0.123128
C	4.241543	-0.911463	-0.066608
C	-3.123004	0.244899	-1.116769
C	-3.094005	0.495227	1.226042
C	4.549842	0.440943	-0.034217
C	-4.836299	-0.833906	0.197653
C	-4.223949	-0.281095	1.325999
C	-4.243857	-0.561670	-1.033760
C	2.918685	-1.293198	0.071211
C	5.324009	-1.934257	-0.194376
C	-6.858311	-1.894630	-0.585635
H	1.185693	2.381881	1.350310
H	1.080746	2.582496	-0.386373
H	-0.218787	0.196938	0.728559
H	5.567439	0.796072	-0.129871
H	2.625293	-2.335048	0.062192
H	-7.161366	-1.006762	-1.140795
H	-7.725084	-2.290200	-0.063095
H	-6.483664	-2.657859	-1.265797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.723990
F2	C19	1.330968
F3	C20	1.330965
F4	C23	1.332062
F5	C24	1.334919
F6	C26	1.334728
F7	C26	1.335485
F8	C26	1.338830
O9	C27	1.428199
O9	C22	1.332281
O10	C16	1.222148
N11	H30	1.010292
N11	C13	1.438123
N11	C16	1.332478
N12	C25	1.324491
N12	C14	1.322678
C13	C14	1.501676
C13	H28	1.095201
C13	H29	1.090451
C14	C17	1.394147
C15	C20	1.383604
C15	C19	1.378408
C15	C16	1.500140
C17	C21	1.378799
C18	C21	1.387480
C18	C26	1.494712
C18	C25	1.383716
C19	C24	1.383386
C20	C23	1.374569
C21	H31	1.082021
C22	C24	1.393369
C22	C23	1.397762
C25	H32	1.082410
C27	H34	1.086655
C27	H33	1.090117
C27	H35	1.088806

Solvation input


CPCM Dielectric	-0.03504964Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.66926980	Eh
Nuclear Repulsion	2624.16019585	Eh
Electronic Energy	-4619.82946565	Eh
One Electron Energy	-7969.45865495	Eh
Two Electron Energy	3349.62918930	Eh
Potential Energy	-3985.26678253	Eh
Kinetic Energy	1989.59751273	Eh
Virial Ratio	2.00305175
Dispersion correction	-0.015795351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.93830	18.17017	0.23187
y	0.19406	-1.70721	-1.51316
z	-0.72301	1.01266	0.28965
μ [Debye]			3.96007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6692698	Eh
Final Single Point Energy	-1995.68506515
CPCM Dielectric	-0.03504964	Eh
Nuclear Repulsion	2624.16019585	Eh
Dispersion correction	-0.015795351	Eh

Report data

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